4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol

ID: ALA926

Chembl Id: CHEMBL926

Cas Number: 34368-04-2

PubChem CID: 36811

Max Phase: Approved

First Approval: 1978

Molecular Formula: C18H23NO3

Molecular Weight: 301.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Dl-dobutamine | Dobutamine | Dobutrex | Racemic dobutamine | COMPOUND 81929 | COMPOUND-81929 | dobutamine|34368-04-2|racemic-Dobutamine|DL-dobutamine|Dobutamina|Racemic dobutamine|Dobutaminum|rac-dobutamine|Compound 81929|Dobutaminum [INN-Latin]|Dobutamina [INN-Spanish]|(+/-)-dobutamine|4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol|COMPOUND-81929|CHEBI:4670|UNII-3S12J47372|(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol|CHEMBL926|4-(2-{[4-(4-hydroxyphenyShow More⌵

Synonyms from Alternative Forms(10): Dobutamine hydrochloride | Dl-dobutamine hydrochloride | Dobutamine hcl | 46236 | NSC-299583 | Dobutrex | Posiject | Dobutamine lactobionate | LY-207506 | LY207506

Canonical SMILES:  CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

Standard InChI Key:  JRWZLRBJNMZMFE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA926

   DOBUTAMINE

2. Alternative Forms:

   

   ALA926

   Dobutamine Hydrochloride
3. 

   ALA926

   DOBUTAMINE LACTOBIONATE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: Yes

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 301.39

Molecular Weight (Monoisotopic): 301.1678

AlogP: 2.96

#Rotatable Bonds: 7

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.14

CX Basic pKa: 9.27

CX LogP: 2.62

CX LogD: 1.16

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: 0.39

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Source

Source(8):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• WHO Anatomical Therapeutic Chemical Classification
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6